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CAS 21633-78-3 DIETHYL ISOBUTYROYLMALONATE molecular structure lightbox
CAS RN: 21633-78-3

DIETHYL ISOBUTYROYLMALONATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21633-78-3
  • Purity/Analytical Methods: >99.0%
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21633-78-3 / diethyl 2-(2-methylpropanoyl)propanedioate

Standard CAS: 21633-78-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21633-78-3
Multi CAS
No
Molecular Formula
C11H18O5
Molecular Weight
230.260000
Exact Mass
230.115424
SMILES
CCOC(=O)C(C(=O)C(C)C)C(=O)OCC
InChI
InChI=1S/C11H18O5/c1-5-15-10(13)8(9(12)7(3)4)11(14)16-6-2/h7-8H,5-6H2,1-4H3
InChIKey
CBFJLYQEACAOLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
56.6
TPSA
69.67

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
1.9
Consensus LogP
1.23
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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